N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide

C19H13N5O4S — CID 71699045

IUPACN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O4S/c25-17-14-4-2-1-3-13(14)15(9-16(17)29-19-20-10-21-23-19)22-18(26)11-5-7-12(8-6-11)24(27)28/h1-10,25H,(H,22,26)(H,20,21,23)
InChIKeyFZTZLRGWBRXYIJ-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.98
Rot. Bonds5

About N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide (PubChem CID 71699045) has the molecular formula C19H13N5O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
PubChem CID71699045
Molecular FormulaC19H13N5O4S
Molecular Weight407.41 g/mol
Exact Mass407.07
IUPAC NameN-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
SMILESO=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H13N5O4S/c25-17-14-4-2-1-3-13(14)15(9-16(17)29-19-20-10-21-23-19)22-18(26)11-5-7-12(8-6-11)24(27)28/h1-10,25H,(H,22,26)(H,20,21,23)
InChIKeyFZTZLRGWBRXYIJ-UHFFFAOYSA-N
XLogP3.98
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzenesulfonamide
CID 58565762
[3-[[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]sulfamoyl]-4-methylphenyl]-methyl-oxoazanium
CID 143906897
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
5-nitro-N-propan-2-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 2477780
N-(2-hydroxy-5-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 103894307
4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea
CID 4567512
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338
N-(4-aminothiophen-3-yl)-4-nitrobenzamide
CID 139816874

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide (CID 71699045) is N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide is O=C(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide?
The InChIKey is FZTZLRGWBRXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O4S/c25-17-14-4-2-1-3-13(14)15(9-16(17)29-19-20-10-21-23-19)22-18(26)11-5-7-12(8-6-11)24(27)28/h1-10,25H,(H,22,26)(H,20,21,23).
What are the key properties of N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide?
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide has a molecular weight of 407.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 71699045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).